74 citations · 227 across the 23 of their papers we have counts for
4 papers · 1 filter
Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations
Arnaud Allera, Thomas D. Swinburne, Alexandra M. Goryaeva +5
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meye…
Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, Thomas D Swinburne
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter va…
ParSplice: strong exa-scaling of molecular dynamics
Thomas D Swinburne
ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 201…
Parameter uncertainties for imperfect surrogate models in the low-noise regime
Thomas D Swinburne, Danny Perez
Bayesian regression determines model parameters by minimizing the expected loss, an upper bound to the true generalization error. However, the loss ignores misspecification, where…